4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide

C19H23N5O2 — CID 72874124

IUPAC4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)Nc2cccc(-c3ccnc(C)n3)c2)CC1
InChIInChI=1S/C19H23N5O2/c1-14-20-8-7-18(21-14)16-5-3-6-17(13-16)22-19(26)24-10-4-9-23(11-12-24)15(2)25/h3,5-8,13H,4,9-12H2,1-2H3,(H,22,26)
InChIKeyQTSFINBXKMOMLO-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.54
Rot. Bonds2

About 4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide

4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 72874124) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID72874124
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)Nc2cccc(-c3ccnc(C)n3)c2)CC1
InChIInChI=1S/C19H23N5O2/c1-14-20-8-7-18(21-14)16-5-3-6-17(13-16)22-19(26)24-10-4-9-23(11-12-24)15(2)25/h3,5-8,13H,4,9-12H2,1-2H3,(H,22,26)
InChIKeyQTSFINBXKMOMLO-UHFFFAOYSA-N
XLogP2.54
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-fluorobenzoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperazine-1-carboxamide
CID 91544721
4-acetyl-N-[3-(1,3-oxazol-2-yl)phenyl]piperazine-1-carboxamide
CID 75388652
N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide
CID 122138158
(2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide
CID 119707140
2-methyl-3-(methylamino)-N-[3-(2-methylpyrimidin-4-yl)phenyl]propanamide;hydrochloride
CID 119707145
N-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119280482
tert-butyl N-[3-(2-methylpyrimidin-4-yl)phenyl]carbamate
CID 101394554
2-[[3-(2-methylpyrimidin-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180289
9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120985661
N-[(1R,2S)-2-methylcyclohexyl]-N'-[3-(2-methylpyrimidin-4-yl)phenyl]oxamide
CID 94193234
N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119280479
4-(methylamino)-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide
CID 119707129

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide (CID 72874124) is 4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide is CC(=O)N1CCCN(C(=O)Nc2cccc(-c3ccnc(C)n3)c2)CC1.
What is the InChIKey of 4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is QTSFINBXKMOMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-14-20-8-7-18(21-14)16-5-3-6-17(13-16)22-19(26)24-10-4-9-23(11-12-24)15(2)25/h3,5-8,13H,4,9-12H2,1-2H3,(H,22,26).
What are the key properties of 4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide?
4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 353.43 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 72874124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).